methyl[(4-{2-[1-(1-methylpiperidine-4-carbonyl)piperidin-2-yl]ethoxy}phenyl)methyl](thiophen-2-ylmethyl)amine

• ChemBase编号: 381709
• 分子式: C27H39N3O2S
• 平均质量: 469.68246
• 单一同位素质量: 469.2762985
• SMILES: N1(C(=O)C2CCN(CC2)C)C(CCOc2ccc(CN(Cc3sccc3)C)cc2)CCCC1
• Canonical SMILES: CN(Cc1cccs1)Cc1ccc(cc1)OCCC1CCCCN1C(=O)C1CCN(CC1)C
• InChI: InChI=1S/C27H39N3O2S/c1-28-16-12-23(13-17-28)27(31)30-15-4-3-6-24(30)14-18-32-25-10-8-22(9-11-25)20-29(2)21-26-7-5-19-33-26/h5,7-11,19,23-24H,3-4,6,12-18,20-21H2,1-2H3
• InChIKey: YHIOCUXMQVOUBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(4-{2-[1-(1-methylpiperidine-4-carbonyl)piperidin-2-yl]ethoxy}phenyl)methyl](thiophen-2-ylmethyl)amine
• IUPAC传统名: methyl[(4-{2-[1-(1-methylpiperidine-4-carbonyl)piperidin-2-yl]ethoxy}phenyl)methyl](thiophen-2-ylmethyl)amine
• 别名: N-methyl-1-[4-(2-{1-[(1-methyl-4-piperidinyl)carbonyl]-2-piperidinyl}ethoxy)phenyl]-N-(2-thienylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8266082
• LogD (pH = 7.4): 1.60932
• Log P: 4.0965834
• 摩尔折射率: 137.2606 cm^3
• 极化性: 53.358162 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.43
• LOG S: -3.62
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 9